CID 5312877

5,8,12-trihome(9)

Structural Information

Molecular Formula
C18H34O5
SMILES
CCCCCCC(C/C=C/C(CCC(CCCC(=O)O)O)O)O
InChI
InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+
InChIKey
LGADJSRSYLFTSG-UXBLZVDNSA-N
Compound name
(E)-5,8,12-trihydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

330.24063 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 188.2
[M+Na]+ 353.22985 188.2
[M-H]- 329.23335 180.7
[M+NH4]+ 348.27445 198.9
[M+K]+ 369.20379 184.8
[M+H-H2O]+ 313.23789 181.9
[M+HCOO]- 375.23883 199.6
[M+CH3COO]- 389.25448 204.1
[M+Na-2H]- 351.21530 181.9
[M]+ 330.24008 189.4
[M]- 330.24118 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe